(2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate

C17H22N4O2 — CID 6985479

IUPAC(2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate
SMILESC[NH+](C)CCc1nc(N2CCC[C@H]2C(=O)[O-])c2ccccc2n1
InChIInChI=1S/C17H22N4O2/c1-20(2)11-9-15-18-13-7-4-3-6-12(13)16(19-15)21-10-5-8-14(21)17(22)23/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyHBYSQEJUVCJTHJ-AWEZNQCLSA-N
MW314.39 g/mol
LogP-0.96
Rot. Bonds5

About (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate

(2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 6985479) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate
PubChem CID6985479
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate
SMILESC[NH+](C)CCc1nc(N2CCC[C@H]2C(=O)[O-])c2ccccc2n1
InChIInChI=1S/C17H22N4O2/c1-20(2)11-9-15-18-13-7-4-3-6-12(13)16(19-15)21-10-5-8-14(21)17(22)23/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyHBYSQEJUVCJTHJ-AWEZNQCLSA-N
XLogP-0.96
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate (CID 6985479) is (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate is C[NH+](C)CCc1nc(N2CCC[C@H]2C(=O)[O-])c2ccccc2n1.
What is the InChIKey of (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is HBYSQEJUVCJTHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(2)11-9-15-18-13-7-4-3-6-12(13)16(19-15)21-10-5-8-14(21)17(22)23/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
(2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 314.39 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6985479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).